Geometry & MOs

Info

ID:	444438
PubChem CID:	135262438
Reduced:	ClNO2C12H24 (1)
Stoich.:	ABC2D12E24 (1)
Weight, g/mol:	462.147662
ΔH_f, kcal/mol:	-105.57
Dipole, Da:	16.86
IP(EA), eV:	-7.66(-0.91)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[[2-[6-(difluoromethyl)pyridin-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N-(1H-1,2,4-triazol-5-ylmethyl)pyridine-3-carboxamide

Drug info:

PubChemData

Smile

CC[N+](CC)(CC)CCOC(=O)/C=C/C.[Cl-]

DOS

IR

Vibrations